采用第一性原理计算U3Si2核燃料的进展综述  

Review of the research progress of U3 Si2 nuclear fuel calculations using first principles

作　　者：王坤 乔英杰[1] 都时禹 王晓东 张一鸣 张晓红[1] WANG Kun;QIAO Yingjie;DU Shiyu;WANG Xiaodong;ZHANG Yiming;ZHANG Xiaohong(College of Material Science and Chemical Engineering,Harbin Engineering University,Harbin 150001,China;Engineering Laboratory of Advanced Energy Materials,Ningbo Institute of Materials Engineering and Technology,Chinese Academy of Sciences,Ningbo 315201,China)

机构地区：[1]哈尔滨工程大学材料科学与化学工程学院,黑龙江哈尔滨150001 [2]中国科学院宁波材料技术与工程研究所先进能源材料工程实验室,浙江宁波315201

出　　处：《哈尔滨工程大学学报》2023年第6期1060-1071,共12页Journal of Harbin Engineering University

基　　金：国家重点研发计划(2016YFB0700100,2019YFB1901001);浙江省自然科学基金项目(LY18F020025)。

摘　　要：U_(3)Si_(2)核燃料因其具有较高的热导率以及良好的综合性能,已被预测为核反应堆先进燃料,是事故容错核燃料的候选材料。近年的研究结果表明,U_(3)Si_(2)较U3Si表现出更好的非晶化行为,具有更高研究价值。然而,有关U_(3)Si_(2)在第一性原理计算方面工作的系统性综述较少。因此,本文通过总结近几年U-Si核燃料的理论计算工作,重点综述了U_(3)Si_(2)的晶体结构、电子结构、力学性质、抗氧化性质以及裂变产物行为在第一性原理计算方面的研究进展。可以发现,与其他核燃料相比,采用第一性原理计算U_(3)Si_(2)核燃料相对滞后且相关的物理化学数据短缺。本文可为进一步开发耐事故U_(3)Si_(2)核燃料提供重要参考。U_(3)Si_(2)nuclear fuel is an advanced fuel for nuclear reactors and a candidate material for accident-tolerant nuclear fuels due to its high thermal conductivity and good comprehensive performance.U_(3)Si_(2)exhibits better amorphization behavior and higher research value than U3Si.However,only a few systematic reviews have been conducted on first-principles calculation for U_(3)Si_(2).In this study,the research progress in the first-principles calculations on the crystal structure,electronic structure,mechanical properties,oxidation resistance properties,and fission product behavior of U_(3)Si_(2)fuels is described emphatically by summarizing the theoretical calculations of U-Si nuclear fuels in recent years.The results showed that compared with other nuclear fuels,the calculation of U_(3)Si_(2)nuclear fuels using first principles lags behind and is accompanied by a shortage of relevant physicochemical data.This work provides an important reference for the further research and development of accident-tolerant U_(3)Si_(2)nuclear fuels.

关 键 词：耐事故燃料 U-Si核燃料 非晶化行为 第一性原理 电子结构 力学性质 氧化行为 裂变产物行为 

分 类 号：TL211[核科学技术—核燃料循环与材料]